4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid

C13H14F2N2O3S — CID 80584269

IUPAC4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCCS1)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H14F2N2O3S/c14-9-4-8(12(18)19)11(5-10(9)15)17-13(20)16-6-7-2-1-3-21-7/h4-5,7H,1-3,6H2,(H,18,19)(H2,16,17,20)
InChIKeyWLSXRSADBLFSGD-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.68
Rot. Bonds4

About 4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid

4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid (PubChem CID 80584269) has the molecular formula C13H14F2N2O3S and a molecular weight of 316.33 g/mol. Its IUPAC name is 4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid
PubChem CID80584269
Molecular FormulaC13H14F2N2O3S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCCS1)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H14F2N2O3S/c14-9-4-8(12(18)19)11(5-10(9)15)17-13(20)16-6-7-2-1-3-21-7/h4-5,7H,1-3,6H2,(H,18,19)(H2,16,17,20)
InChIKeyWLSXRSADBLFSGD-UHFFFAOYSA-N
XLogP2.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid (CID 80584269) is 4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid is O=C(NCC1CCCS1)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is WLSXRSADBLFSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3S/c14-9-4-8(12(18)19)11(5-10(9)15)17-13(20)16-6-7-2-1-3-21-7/h4-5,7H,1-3,6H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid?
4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 316.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 80584269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).